3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea

C23H23Cl2FN6O3 — CID 137380916

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea (PubChem CID 137380916) has the molecular formula C23H23Cl2FN6O3 and a molecular weight of 521.38 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea
• PubChem CID: 137380916
• Molecular Formula: C23H23Cl2FN6O3
• Molecular Weight: 521.38 g/mol
• Exact Mass: 520.12
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea
• SMILES: C=CCNc1cccc(F)c1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C23H23Cl2FN6O3/c1-5-9-27-14-8-6-7-13(26)21(14)30-17-11-18(29-12-28-17)32(2)23(33)31-22-19(24)15(34-3)10-16(35-4)20(22)25/h5-8,10-12,27H,1,9H2,2-4H3,(H,31,33)(H,28,29,30)
• InChIKey: IYTMDAJMSCDGTH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.38
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea (CID 137380916) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea.

What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea?

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea is C=CCNc1cccc(F)c1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea?

The InChIKey is IYTMDAJMSCDGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN6O3/c1-5-9-27-14-8-6-7-13(26)21(14)30-17-11-18(29-12-28-17)32(2)23(33)31-22-19(24)15(34-3)10-16(35-4)20(22)25/h5-8,10-12,27H,1,9H2,2-4H3,(H,31,33)(H,28,29,30).

What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea?

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea has a molecular weight of 521.38 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-6-(prop-2-enylamino)anilino]pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 137380916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).